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Title: Materials Data on LiFe2F7 by Materials Project

Abstract

LiFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Fe–F bond distances ranging from 1.96–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to twomore » Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-776692
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; LiFe2F7; F-Fe-Li
OSTI Identifier:
1304383
DOI:
10.17188/1304383

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on LiFe2F7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1304383.
Persson, Kristin, & Project, Materials. Materials Data on LiFe2F7 by Materials Project. United States. doi:10.17188/1304383.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on LiFe2F7 by Materials Project". United States. doi:10.17188/1304383. https://www.osti.gov/servlets/purl/1304383. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1304383,
title = {Materials Data on LiFe2F7 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {LiFe2F7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.94–2.38 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Fe–F bond distances ranging from 1.90–2.02 Å. In the second Fe3+ site, Fe3+ is bonded to six F1- atoms to form corner-sharing FeF6 octahedra. The corner-sharing octahedra tilt angles range from 33–37°. There are a spread of Fe–F bond distances ranging from 1.96–1.98 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Fe3+ atom. In the second F1- site, F1- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Fe3+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Fe3+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Fe3+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Fe3+ atoms.},
doi = {10.17188/1304383},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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